PubChemLite - Bengamide z (C18H32N2O7)

Structural Information

Molecular Formula

SMILES

CC(C)/C=C/[C@H]([C@@H]([C@H]([C@H](C(=O)N[C@H]1CC[C@@H](CN(C1=O)C)O)OC)O)O)O

InChI

InChI=1S/C18H32N2O7/c1-10(2)5-8-13(22)14(23)15(24)16(27-4)17(25)19-12-7-6-11(21)9-20(3)18(12)26/h5,8,10-16,21-24H,6-7,9H2,1-4H3,(H,19,25)/b8-5+/t11-,12-,13+,14-,15+,16+/m0/s1

InChIKey

PKRBZXVKAMNZBZ-WWIZSIRBSA-N

Compound name

(E,2R,3R,4S,5R)-3,4,5-trihydroxy-N-[(3S,6S)-6-hydroxy-1-methyl-2-oxoazepan-3-yl]-2-methoxy-8-methylnon-6-enamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	389.22823	185.0
[M+Na]+	411.21017	183.1
[M-H]-	387.21367	182.1
[M+NH4]+	406.25477	191.2
[M+K]+	427.18411	189.2
[M+H-H2O]+	371.21821	177.9
[M+HCOO]-	433.21915	192.3
[M+CH3COO]-	447.23480	218.2
[M+Na-2H]-	409.19562	176.5
[M]+	388.22040	178.8
[M]-	388.22150	178.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.22823

185.0

[M+Na]+

411.21017

183.1

[M-H]-

387.21367

182.1

[M+NH4]+

406.25477

191.2

[M+K]+

427.18411

189.2

[M+H-H2O]+

371.21821

177.9

[M+HCOO]-

433.21915

192.3

[M+CH3COO]-

447.23480

218.2

[M+Na-2H]-

409.19562

176.5

[M]+

388.22040

178.8

[M]-

388.22150

178.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Bengamide z

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe